1-methyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 285276
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1(cn(cc1)C)C=O
• Canonical SMILES: O=Cc1ccn(c1)C
• InChI: InChI=1S/C6H7NO/c1-7-3-2-6(4-7)5-8/h2-5H,1H3
• InChIKey: OXADKJPOZQYWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-methylpyrrole-3-carbaldehyde
• Synonyms: 1-methyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 36929-60-9
• MDL Number: MFCD02661657
• PubChem SID: 180670807
• PubChem CID: 3751373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.98930836
• LogD (pH = 7.4): 0.98930836
• Log P: 0.98930836
• Molar Refractivity: 32.2975 cm^3
• Polarizability: 11.693897 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%